Geometry & MOs

Info

ID:	435285
PubChem CID:	135187739
Reduced:	ON3F5H12C17 (1)
Stoich.:	AB3C5D12E17 (1)
Weight, g/mol:	274.168128
ΔH_f, kcal/mol:	-175.81
Dipole, Da:	2.91
IP(EA), eV:	-9.18(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,8aS)-2-acetyl-8a-ethyl-5,5-dimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

Drug info:

PubChemData

Smile

C1CC1N2C(=CC3=CC(=C(C=C32)F)F)C4=CC(=NN=C4)OCC(F)(F)F

DOS

IR

Vibrations